Phase Transition and Bond Symmetrization Associated with Noble Gas Bond in XeO3

Xu Zhang Jian Dong Min Lu Chun-Ju Hou

Xu Zhang, Jian Dong, Min Lu, Chun-Ju Hou. Phase Transition and Bond Symmetrization Associated with Noble Gas Bond in XeO3[J]. Chinese Journal of Chemical Physics . doi: 10.1063/1674-0068/cjcp2212177
Citation: Xu Zhang, Jian Dong, Min Lu, Chun-Ju Hou. Phase Transition and Bond Symmetrization Associated with Noble Gas Bond in XeO3[J]. Chinese Journal of Chemical Physics . doi: 10.1063/1674-0068/cjcp2212177

doi: 10.1063/1674-0068/cjcp2212177

Phase Transition and Bond Symmetrization Associated with Noble Gas Bond in XeO3

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  • Figure  1.  The structures of XeO3 crystal viewed along the x and z axes, respectively. (a, b) for low pressure phase P212121; (c, d) for high pressure phase Pnma. (e) The local O environment of Xe atom in two phases and schematic structural transition process assisted by O-hopping between different XeO3 polyhedra, dot circles present the other O2 sites in Pnma structure. The O1, O2, O3 and Xe atoms are marked in white, red, green, big cyan balls, respectively.

    Figure  2.  Total energy versus volume for the P212121 and Pnma phases of XeO3. The straight line represents the common tangent for the determination of the critical pressure.

    Figure  3.  The volume per atom (a) and lattice parameters (b) , Xe–Xe distance (c), O–Xe–O angles (d) as functions of pressure.

    Figure  4.  Electron localization function (ELF) distribution (ELF=0.85 isosurface) of the same two neighboring XeO3 molecules. (a) P212121 at ambient, (b) Pnma at 2.5 GPa.

    Figure  5.  The total density of states (DOS) and partial density state (PDOS) of XeO3. (a) P212121 at ambient, (b) Pnma at 2.5 GPa.

    Table  I.   Space group and atomic coordinates of low and high pressure phases for XeO3.

    AtomP212121Pnma
    SitexyzSitexyz
    Xe4a0.498220.800560.737734c0.508780.750000.98841
    O14a0.633890.299751.045374c0.168840.438320.63618
    O24a0.734220.319910.561408d0.568400.250000.34852
    O34a0.373370.499950.75015
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    Table  II.   The equilibrium structural parameters of P212121 and Pnma structures at 0 GPa.

    Space group a b c Bond length/Å Bond angle/(°)
    Xe–O1 Xe–O2 Xe–O3 O1–Xe–O2 O1–Xe–O3 O2–Xe–O3 O2–Xe–O2
    P212121 Expt. 6.163 8.115 5.234 1.74 1.77 1.76 108.1 100.0 101.2
    Calc. 6.185 8.625 6.040 1.899 1.893 1.900 104.57 102.64 102.35
    Pnma Calc. 6.766 7.360 5.868 1.877 1.918 105.32 92.95
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出版历程
  • 收稿日期:  2022-12-15
  • 录用日期:  2023-02-23
  • 网络出版日期:  2023-02-26

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